6918788
  -OEChem-05102417083D

 53 55  0     0  0  0  0  0  0999 V2000
    7.4651    1.5682   -0.0769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    2.9212   -0.4344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    2.0070    1.3208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.1091   -0.6372 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1304    0.2828   -0.1632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4493    2.3025    0.2385 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1153    1.4144   -1.7181 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3667    0.7582   -0.0461 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    2.2588   -1.2525 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    2.4361    0.9149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.6675    0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -1.8516   -2.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -2.3080    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.0101    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -0.9824    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -0.5531    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.5647   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   -0.3908    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    0.8749    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -0.9491    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714    0.6063    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173    1.3734   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4606   -1.1579    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930   -0.6594    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    1.7130    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -1.7262    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0892    1.1398   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -1.8200   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -1.8478    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -1.6930    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -1.8807   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.7540    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.9116    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -0.8539    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.9485   -3.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -1.1497    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    0.0234    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    0.4796    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744    0.7553   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    1.5263   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.6469    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -0.1506    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912    2.3582   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -2.1468    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -1.2719    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -1.6537    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -1.9552   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -1.7349    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -2.9262    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.9616   -4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -2.8880   -3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.0714   -3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.9075    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 39  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  1  0  0  0  0
  8 40  1  0  0  0  0
  9 40  1  0  0  0  0
 10 40  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 39  2  0  0  0  0
 17 38  3  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  2  0  0  0  0
 33 49  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918788

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
68
78
33
41
56
61
90
70
21
84
39
12
86
85
16
77
22
47
1
44
57
63
89
6
74
73
52
69
53
49
32
88
25
28
14
66
5
67
75
30
54
50
76
51
13
36
65
59
81
3
60
26
64
92
80
58
29
79
55
20
91
46
43
7
87
10
83
23
9
37
18
45
71
62
8
15
48
31
42
38
82
40
34
24
27
35
72
19
17
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.08
10 -0.34
11 -0.36
12 -0.36
13 -0.57
14 -0.49
15 -0.34
16 -0.34
17 -0.56
18 -0.14
19 -0.14
2 -0.34
20 0.42
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 1.16
26 0.08
27 1.16
28 0.08
29 0.03
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.18
34 0.08
35 0.28
36 0.62
37 0.44
38 0.49
39 0.2
4 -0.34
40 1.2
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.34
53 0.37
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 donor
1 16 acceptor
1 17 acceptor
5 1 15 16 37 39 rings
6 18 19 21 22 23 24 rings
6 26 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0069928400000002

> <PUBCHEM_MMFF94_ENERGY>
95.1565

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186801379130892002
10930396 42 16008745818862944789
11456790 92 12468650374971494885
12013929 2 18408609154975977490
12664476 115 18410288121093100400
13540713 4 15624788747461862971
13726171 33 18196378014183238345
13947947 19 18410856585958401989
15347590 135 15213293119768774592
15444296 7 18341896311411674484
15604295 49 18201434848764394616
15840311 113 18261396629363941102
15890870 6 18413670201917523363
16087824 20 18408886222345863072
1818759 1 9151177550073302490
20105231 36 10087636001138209289
20771845 65 8430305844692485262
21792965 326 17916874492091879225
23576562 1 17274245284114058443
249057 3 16917067793796846026
3552219 110 12396303642712931078
44280117 145 18342458188715560399
44802255 64 17988927790107514758
4516262 110 18334850585019142855
45266715 3 14549027567710001284
4760202 170 17632010962325733072
54039377 194 10952048957467356411
6081469 158 11312055443932218874
6201320 82 17916041065744927489
6673363 416 17918274251855809401
6691757 9 16343433893851355646
9663363 56 14201112423748859103
9953998 17 17023186049843741195

> <PUBCHEM_SHAPE_MULTIPOLES>
724.04
37.84
2.76
1.44
52.72
0.55
-1.07
30.47
-0.79
0.04
-0.32
-1.54
-0.86
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1554.451

> <PUBCHEM_SHAPE_VOLUME>
405.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$